[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate

C65H116O6 — CID 165203855

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate (PubChem CID 165203855) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• PubChem CID: 165203855
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,28,33,36,62H,4-11,13-14,16,18-19,22-23,25,27,29-32,34-35,37-61H2,1-3H3/b15-12-,20-17-,24-21-,28-26-,36-33-
• InChIKey: DNYHDZPZEYHCTB-QVAFLJEJSA-N
• XLogP: 20.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.64
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate (CID 165203855) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

The InChIKey is DNYHDZPZEYHCTB-QVAFLJEJSA-N. The full InChI is InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,28,33,36,62H,4-11,13-14,16,18-19,22-23,25,27,29-32,34-35,37-61H2,1-3H3/b15-12-,20-17-,24-21-,28-26-,36-33-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate has a molecular weight of 993.64 g/mol, XLogP of 20.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 165203855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).